1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol

C27H32ClN5O4S — CID 141458133

IUPAC1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
SMILESCOc1cc(C2=CCN(C(C)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H32ClN5O4S/c1-17(2)38(35,36)25-8-6-5-7-23(25)30-26-21(28)16-29-27(32-26)31-22-10-9-20(15-24(22)37-4)19-11-13-33(14-12-19)18(3)34/h5-11,15-18,34H,12-14H2,1-4H3,(H2,29,30,31,32)
InChIKeyMFXIHHZJPIKOBQ-UHFFFAOYSA-N
MW558.10 g/mol
LogP5.24
Rot. Bonds9

About 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol

1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol (PubChem CID 141458133) has the molecular formula C27H32ClN5O4S and a molecular weight of 558.10 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
PubChem CID141458133
Molecular FormulaC27H32ClN5O4S
Molecular Weight558.10 g/mol
Exact Mass557.19
IUPAC Name1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
SMILESCOc1cc(C2=CCN(C(C)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H32ClN5O4S/c1-17(2)38(35,36)25-8-6-5-7-23(25)30-26-21(28)16-29-27(32-26)31-22-10-9-20(15-24(22)37-4)19-11-13-33(14-12-19)18(3)34/h5-11,15-18,34H,12-14H2,1-4H3,(H2,29,30,31,32)
InChIKeyMFXIHHZJPIKOBQ-UHFFFAOYSA-N
XLogP5.24
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol with MolForge

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Related Compounds

5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 162672561
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127031879
7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127032117
2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetamide
CID 155563060
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913
2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one
CID 155531967
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800
1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one
CID 155530641

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol?
The IUPAC name of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol (CID 141458133) is 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol is COc1cc(C2=CCN(C(C)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol?
The InChIKey is MFXIHHZJPIKOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4S/c1-17(2)38(35,36)25-8-6-5-7-23(25)30-26-21(28)16-29-27(32-26)31-22-10-9-20(15-24(22)37-4)19-11-13-33(14-12-19)18(3)34/h5-11,15-18,34H,12-14H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol?
1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol has a molecular weight of 558.10 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol is sourced from PubChem (CID 141458133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).